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Compound Detail

CHEMBL1452795

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CCOC(=O)N=Nc1c2nc3nonc3[nH]c-2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1452795
Phase Preclinical
Structure Type MOL
InChI Key JNLRENDMTQKEQK-UHFFFAOYSA-N
5
Targets
22
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
3.44
ALogP
7
HBA
1
HBD
118.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N6O3
MW 310.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.64

Activity Summary

EC50 12 meas. best 7.08
IC50 10 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.08 6.3243 83.0 7
Unchecked
CHEMBL612545
 IC50 6.65 5.675 223.2 8
BJ
CHEMBL614358
 EC50 6.23 5.865 587.0 4
Heat shock factor protein 1
CHEMBL5313
 EC50 5.44 5.44 3637.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.38 5.38 4210.0 1
Nuclear receptor coactivator 3
CHEMBL1293301
 IC50 4.73 4.73 18750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 83.0 nM 7.08 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 131.0 nM 6.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 223.24 nM 6.65 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 234.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 520.0 nM 6.28 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 587.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 593.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 730.0 nM 6.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 869.0 nM 6.06 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
BJ EC50 = 1355.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1707.0 nM 5.77 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked IC50 = 2280.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
BJ EC50 = 2328.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 2353.0 nM 5.63 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked EC50 = 2392.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 3200.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Heat shock factor protein 1 EC50 = 3637.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
DNA damage-inducible transcript 3 protein IC50 = 4210.0 nM 5.38 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 7752.0 nM 5.11 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -

Data from ChEMBL 36 via Core Engine